propiconazole_RS_CONF245_gas

Title:	propiconazole_RS_CONF245_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434681
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF245_gas
Cl	1.545421	2.170106	1.217071
Cl	5.642227	-0.929309	-0.192678
O	-0.984378	-1.045655	-0.685768
O	-0.782480	0.391700	1.027618
N	-2.025372	1.611662	-1.145667
N	-2.978887	1.021259	-1.872578
N	-3.885599	2.466616	-0.415204
C	-0.313183	0.093356	-0.255814
C	-1.624973	-1.669778	0.417311
C	-1.840776	-0.485999	1.351514
C	-2.868293	-2.378467	-0.086145
C	-0.645201	1.229716	-1.240510
C	1.193383	-0.135354	-0.213946
C	-3.554156	-3.274272	0.941755
C	2.082411	0.731202	0.420075
C	1.733918	-1.243378	-0.857740
C	-4.241013	-2.546203	2.090339
C	3.448164	0.492236	0.431251
C	3.093536	-1.502800	-0.861831
C	-2.585400	2.464191	-0.273752
C	3.944747	-0.629478	-0.208765
C	-4.074670	1.566701	-1.404549
H	-0.941894	-2.398057	0.879829
H	-2.815151	-0.010899	1.184878
H	-1.760460	-0.748863	2.406582
H	-2.571791	-2.995189	-0.938054
H	-3.568019	-1.634158	-0.477817
H	-0.441401	0.905105	-2.259851
H	-0.027982	2.103064	-1.033809
H	-2.832085	-3.993036	1.341497
H	-4.300750	-3.871867	0.414070
H	1.070444	-1.925972	-1.369454
H	-3.534925	-2.048401	2.755287
H	-4.937694	-1.790796	1.723386
H	-4.810271	-3.244190	2.704111
H	4.114293	1.177118	0.936183
H	3.483506	-2.374725	-1.367462
H	-2.010558	3.049161	0.427297
H	-5.047242	1.314944	-1.797767

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.730320
Cl2	C21	1.723832
O3	C9	1.420097
O3	C8	1.390219
O4	C8	1.398730
O4	C10	1.412535
N5	N6	1.336475
N5	C20	1.341892
N5	C12	1.435183
N6	C22	1.310457
N7	C20	1.307873
N7	C22	1.350703
C8	C13	1.524402
C8	C12	1.539862
C9	H23	1.100414
C9	C11	1.517087
C9	C10	1.523364
C10	H25	1.090283
C10	H24	1.096765
C11	H27	1.094084
C11	H26	1.092707
C11	C14	1.526255
C12	H28	1.089019
C12	H29	1.089230
C13	C15	1.394013
C13	C16	1.390815
C14	H30	1.094441
C14	H31	1.092233
C14	C17	1.523516
C15	C18	1.386546
C16	C19	1.384152
C16	H32	1.080733
C17	H33	1.090194
C17	H34	1.091173
C17	H35	1.089934
C18	H36	1.080624
C18	C21	1.383639
C19	H37	1.080737
C19	C21	1.383382
C20	H38	1.078936
C22	H39	1.078841

Total SCF energy

	Value	Units
Total Energy	-1817.01715100	Eh
Nuclear Repulsion	2164.18577026	Eh
Electronic Energy	-3981.20292125	Eh
One Electron Energy	-6793.47326023	Eh
Two Electron Energy	2812.27033897	Eh
Potential Energy	-3628.93363959	Eh
Kinetic Energy	1811.91648859	Eh
Virial Ratio	2.00281506
Dispersion correction	-0.022316732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.57750	38.92556	0.34806
y	-18.94346	17.96099	-0.98247
z	3.71035	-3.49681	0.21354
μ [Debye]			2.70436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.017151	Eh
Final Single Point Energy	-1817.03946773
Nuclear Repulsion	2164.18577026	Eh
Dispersion correction	-0.022316732	Eh

Report data

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